Crystallography Open Database

Information card for entry 1544998

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Structure parameters

Formula	C24 H24 B F10 N3 O2
Calculated formula	C24 H24 B F10 N3 O2
SMILES	O1N(N=[O][B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C(CN1C(CCCC1(C)C)(C)C)C
Title of publication	CO/CO and NO/NO Coupling at a Hidden Frustrated Lewis Pair Template
Authors of publication	Erker, Gerhard; Wang, Tongdao; Wang, Long; Daniliuc, Constantin Gabriel; Samigullin, Kamil; Wagner, Matthias; Kehr, Gerald
Journal of publication	Chem. Sci.
Year of publication	2017
a	7.0432 ± 0.0001 Å
b	18.5654 ± 0.0004 Å
c	19.9939 ± 0.0004 Å
α	90°
β	98.022 ± 0.001°
γ	90°
Cell volume	2588.82 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544998.cif
189869	2017-01-05	cif/ Adding structures of 1544993, 1544994, 1544995, 1544996, 1544997, 1544998, 1544999, 1545000 via cif-deposit CGI script.	1544998.cif